ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate

C19H19NO4 — CID 91016865

IUPACethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(-n2c(O)c3c(c2O)C2C=CC3C2)c1
InChIInChI=1S/C19H19NO4/c1-3-24-19(23)13-5-4-10(2)14(9-13)20-17(21)15-11-6-7-12(8-11)16(15)18(20)22/h4-7,9,11-12,21-22H,3,8H2,1-2H3
InChIKeyYBSZIKYLOHVBNF-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.51
Rot. Bonds3

About ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate

ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate (PubChem CID 91016865) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate
PubChem CID91016865
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(-n2c(O)c3c(c2O)C2C=CC3C2)c1
InChIInChI=1S/C19H19NO4/c1-3-24-19(23)13-5-4-10(2)14(9-13)20-17(21)15-11-6-7-12(8-11)16(15)18(20)22/h4-7,9,11-12,21-22H,3,8H2,1-2H3
InChIKeyYBSZIKYLOHVBNF-UHFFFAOYSA-N
XLogP3.51
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate?
The IUPAC name of ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate (CID 91016865) is ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate.
What is the SMILES notation for ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate?
The canonical SMILES for ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate is CCOC(=O)c1ccc(C)c(-n2c(O)c3c(c2O)C2C=CC3C2)c1.
What is the InChIKey of ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate?
The InChIKey is YBSZIKYLOHVBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-24-19(23)13-5-4-10(2)14(9-13)20-17(21)15-11-6-7-12(8-11)16(15)18(20)22/h4-7,9,11-12,21-22H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate?
ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate has a molecular weight of 325.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate is sourced from PubChem (CID 91016865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).